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BioLiP

PDB CCD ID: ZRG
Number of entries in BioLiP: 2
Chemical formula: C11 H22 N6 O3
InChI: InChI=1S/C11H22N6O3/c1-7(18)16-8(9(19)13-2)5-4-6-15-10(12)17-11(20)14-3/h8H,4-6H2,1-3H3,(H,13,19)(H,16,18)(H4,12,14,15,17,20)/t8-/m0/s1
InChIKey: IHUKVJKKTBLTEE-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/NCCC[C@@H](C(=O)NC)NC(=O)C)\NC(=O)NC
OpenEye OEToolkits 1.7.0CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)NC
ACDLabs 12.01O=C(NC)C(NC(=O)C)CCCNC(=[N@H])NC(=O)NC
CACTVS 3.370CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)NC
CACTVS 3.370CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)NC
Name:(2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanamide
ZINC: ZINC000024974824
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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